(5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate

C12H10Cl2N2O2 — CID 13338832

IUPAC(5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate
SMILESO=C(NCCCl)Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C12H10Cl2N2O2/c13-5-7-16-12(17)18-10-4-3-9(14)8-2-1-6-15-11(8)10/h1-4,6H,5,7H2,(H,16,17)
InChIKeyCZXHHJQIOHBLPF-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.22
Rot. Bonds3

About (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate

(5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate (PubChem CID 13338832) has the molecular formula C12H10Cl2N2O2 and a molecular weight of 285.13 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate
PubChem CID13338832
Molecular FormulaC12H10Cl2N2O2
Molecular Weight285.13 g/mol
Exact Mass284.01
IUPAC Name(5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate
SMILESO=C(NCCCl)Oc1ccc(Cl)c2cccnc12
InChIInChI=1S/C12H10Cl2N2O2/c13-5-7-16-12(17)18-10-4-3-9(14)8-2-1-6-15-11(8)10/h1-4,6H,5,7H2,(H,16,17)
InChIKeyCZXHHJQIOHBLPF-UHFFFAOYSA-N
XLogP3.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate?
The IUPAC name of (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate (CID 13338832) is (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate.
What is the SMILES notation for (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate?
The canonical SMILES for (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate is O=C(NCCCl)Oc1ccc(Cl)c2cccnc12.
What is the InChIKey of (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate?
The InChIKey is CZXHHJQIOHBLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2/c13-5-7-16-12(17)18-10-4-3-9(14)8-2-1-6-15-11(8)10/h1-4,6H,5,7H2,(H,16,17).
What are the key properties of (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate?
(5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate has a molecular weight of 285.13 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroquinolin-8-yl) N-(2-chloroethyl)carbamate is sourced from PubChem (CID 13338832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).